scPDB - 3fro entry

Protein Data Bank Entry:

PDB ID : 3fro

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2009-01-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	GlgA glycogen synthase
ID:	Q9V2J8_PYRAB
AC:	Q9V2J8
Organism:	Pyrococcus abyssi
Reign:	Archaea
TaxID:	272844
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	43.952
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.092	1377.000

% Hydrophobic	% Polar
47.79	52.21
According to VolSite

Ligand :

HET Code:	NHF
Formula:	C6H10O5
Molecular weight:	162.141 g/mol
DrugBank ID:	-
Buried Surface Area:	66.12 %
Polar Surface area:	86.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
35.2536	48.842	-62.4459

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C6	CB	ALA- 21	4.13	0	Hydrophobic	false
C6	CB	HIS- 151	4.39	0	Hydrophobic	false
O6	ND1	HIS- 151	2.6	154.47	H-Bond (Ligand Donor)	false
O3	N	LEU- 343	2.72	158.94	H-Bond (Protein Donor)	false
C4	CB	LEU- 343	3.9	0	Hydrophobic	false